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All-atom empirical molecular mechanics protein force fields, which have been developed to represent the energetics of peptide folding behavior in aqueous solution, have not been parameterized for protein interactions with solid material surfaces. As a result, their applicability for representing the adsorption behavior of proteins with functionalized material surfaces should not be assumed. To address this issue, we conducted replica-exchange molecular dynamics simulations of the adsorption behavior of structured peptides to functionalized surfaces using three protein force fields that are widely used for the simulation of peptide adsorption behavior: CHARMM22, AMBER94, and OPLS-AA. Simulation results for peptide structure both in solution and when adsorbed to the surfaces were compared to experimental results for similar peptide-surface systems to provide a means of evaluating and comparing the performance of these three force fields for this type of application. Substantial differences in both solution and adsorbed peptide conformations were found amongst these three force fields, with the CHARMM22 force field found to most closely match experimental results. 相似文献
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BACKGROUND: In the NAFTA regulatory community, a currently consistent methodology used to estimate dissipation times for environmental fate data is not applied. RESULTS: This work demonstrates through a case study that the inappropriate use of pseudo-first-order regression models can result in inaccurate estimates of soil degradation rates, and it proposes some statistical tools that can be used to identify an appropriate statistical model to fit a particular environmental fate dataset. Diagnostic procedures have been proposed to identify the appropriate scale, and statistical testing procedures have been proposed to select the appropriate model within that scale. CONCLUSION: Results from this work demonstrate that, unless the proposed diagnostic and statistical procedures are used, inaccurate estimates of dissipation times may result. 相似文献
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Fande Meng Decheng Jin Kai Guo Steven L. Larson John H. Ballard Liangmei Chen Zikri Arslan Guodong Yuan Jeremy R. White Lixiang Zhou Youhua Ma Charles A. Waggoner Fengxiang X. Han 《Water, air, and soil pollution》2018,229(11):369
Anthropogenic activities, such as ore mining and processing, nuclear power generation, and weapon tests, have generated uranium (U) contamination to soils and waters. The mobility and bioavailability of U are influenced by its sources, speciation, and plant species. Phytoremediation has emerged as an environmentally friendly, cost-effective green technology to remediate radioisotope- and metal-contaminated soils. The main objective of this study was to explore the feasibility using sunflower (Helianthus annuus) and Indian mustard (Brassica juncea) in cleaning up soils with UO2, UO3, and UO2(NO3)2. Uranium was found to be bioaccumulated in plant roots more than plant shoots. Uranium uptake by both plant species was significantly higher from the UO3- and uranyl-contaminated soils than from UO2-contaminated soils. UO3- and UO2(NO3)2-contaminated soils showed higher exchangeable, weak acid extractable, and labile U than the UO2-contaminated soils. After a growing season, three U forms decreased as redistribution/transformation of U resulted in U species with lower extractability. This study indicates the importance of U speciation in soil with regard to the potential use of sunflower and Indian mustard for phytoremediation of U-contaminated soils. 相似文献
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John P. Severson Christian A. Hagen Jeremy D. Maestas David E. Naugle J. Todd Forbes Kerry P. Reese 《Strength and Conditioning Journal》2017,70(1):50-58
Conifer woodlands expanding into sage-steppe (Artemisia spp.) are a threat to sagebrush obligate species including the imperiled greater sage-grouse (Centrocercus urophasianus). Conifer removal is accelerating rapidly despite a lack of empirical evidence to assess outcomes to grouse. Using a before-after-control-impact design, we evaluated short-term effects of conifer removal on nesting habitat use by monitoring 262 sage-grouse nests in the northern Great Basin during 2010–2014. Tree removal made available for nesting an additional 28% of the treatment landscape by expanding habitat an estimated 9603 ha (3201 ha [± 480 SE] annually). Relative probability of nesting in newly restored sites increased by 22% annually, and females were 43% more likely to nest within 1000 m of treatments. From 2011 (pretreatment) to 2014 (3 yr after treatments began), 29% of the marked population (9.5% [± 1.2 SE] annually) had shifted its nesting activities into mountain big sagebrush habitats that were cleared of encroaching conifer. Grouping treatments likely contributed to beneficial outcomes for grouse as individual removal projects averaged just 87 ha in size but cumulatively covered a fifth of the study area. Collaboratively identifying future priority watersheds and implementing treatments across public and private ownerships is vital to effectively restore the sage-steppe ecosystem for nesting sage-grouse. 相似文献
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R.A. Packer M.A. Logan L.T. Guo S.S. Apte H. Bader D.P. O'Brien G. Johnson G.D. Shelton 《Journal of veterinary internal medicine / American College of Veterinary Internal Medicine》2017,31(2):532-538
Musladin‐Lueke syndrome (MLS), previously termed Chinese Beagle syndrome, is an autosomal‐recessive connective tissue disorder characterized by extensive fibrosis of the skin and joints that was first identified in Beagles in the 1970s. Recent research identified a founder mutation (c.660C>T; p.R221C) in the ADAMTSL2 gene in Beagles with MLS. Here, we report the detailed clinical phenotype and laboratory findings in 2 Beagles affected with MLS. We discuss these findings in relation to the human disorder geleophysic dysplasia (GD), which also arises from recessive ADAMTSL2 mutations, and recent findings in Adamtsl2‐deficient mice. 相似文献
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Neoplastic pleural effusion and intrathoracic metastasis of a scapular osteosarcoma in a dog: a multidisciplinary integrated diagnostic approach 下载免费PDF全文
Luis Mesquita Jeremy Mortier Lorenzo Ressel Riccardo Finotello Paolo Silvestrini Martina Piviani 《Veterinary clinical pathology / American Society for Veterinary Clinical Pathology》2017,46(2):337-343
A 10‐year‐old, female spayed mixed‐breed or cross‐bred dog was referred to the Small Animal Teaching Hospital of the University of Liverpool due to tachypnea, dyspnea, and pleural effusion not responding to diuretics and antibiotics. The chest was drained and cytology of the pleural fluid was consistent with a modified transudate with presence of atypical cells initially attributed to mesothelial hyperplasia and dysplasia. Computed tomography detected, in addition to the bilateral pleural effusion, diffuse pleural thickening, multiple pleural and pulmonary nodules, and a mineralized and lytic mass in the left scapula. Imaging findings were suggestive of a primary bone tumor with intrathoracic metastasis. Cytology of the left scapular and pleural masses revealed a malignant neoplasm highly suggestive of osteosarcoma. The diagnosis was confirmed by demonstration of a positive cytochemical reaction for alkaline phosphatase on prestained cytology slides. This finding prompted review of the initial interpretation of the pleural effusion cytology. The presence of neoplastic osteoblasts in the thoracic fluid was identified by a combination of cytochemistry, cell pellet immunohistochemistry, and transmission electron microscopy findings. In this report, a multidisciplinary integrated diagnostic approach was used to diagnose and confirm a neoplastic pleural effusion due to osteosarcoma metastasis in a dog. 相似文献
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